摘要
采用密度泛函理论(density functional theory,DFT)中的广义梯度近似(generalized gradient approximation,GGA)对Sn11团簇的4种同分异构体(对称性分别为D5h,D5d,D4h,D4d)的几何结构、电子结构计算研究,得出对称性为D5d的团簇最稳定.将Sn11团簇的中心原子替换成过渡金属原子成为MSn10(M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni)团簇,对其稳定性和磁性进行了分析.在Sn11团簇中将中心原子替换成过渡金属原子后,束缚能都变小了,说明过渡金属原子的替换提高了原锡团簇的稳定性,其中NiSn10团簇的束缚能最小,稳定性最强.过渡金属原子都具有一定的磁性,当把这些原子掺入锡团簇后,过渡金属原子的磁性都有所减弱,其中MSn10(M=Sc,Ti,V,Ni)团簇的磁性完全消失,其原因在于掺杂后,团簇中各原子的电荷分布发生了变化.
The density functional theory （ density iunctional theory, DFF） of the generalized gradient approximation （generalized gradient approximation, GGA） was used to study the geometric structure and electronic structure of the Sn11 cluster of four isomers （ symmetry, respectively D5h, D5d, D4h, D4d） , which found that the symmetry D5d is the most stable clusters. Sn11 cluster center will be replaced by atoms of transition metal atoms as MSn10（M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni） clusters, their stability and magnetic properties were analyzed. Central atom in the Sn11 cluster will replace the transition metal atoms; the binding energy is smaller, indicating the replacement of transition metal atom clusters to improve the stability of the original tin, which NiSn10 binding energy of the smallest clusters, the most stable strong. Transition metal atom certain magnetism, when mixed with tin clusters of these atoms, the magnetic properties of transition metal atoms have the weakened, which MSn10 （ M = Sc, Ti, V, Ni） clusters, the magnetism disappeared, the reason is that doping, the cluster charge distribution of each atom changes.
出处
《重庆文理学院学报（自然科学版）》
2010年第5期47-50,共4页
Journal of Chongqing University of Arts and Sciences
基金
重庆文理学院学生科研项目(XY2009039)
